GENERAL INFO

Title: 000260273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1495.64804547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4779 0.8143 -0.1800 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5824 -155.7553 -150.0437 -21.5232 4.4569 -3.9415

JOB |

Energies

Energy Value Units
SCF Done: -1495.64806083 Eh
Zero-point correction 0.411594 Eh
Thermal correction to Energy 0.435173 Eh
Thermal correction to Enthalpy 0.436117 Eh
Thermal correction to Gibbs Free Energy 0.354359 Eh
Sum of electronic and zero-point Energies -1495.236467 Eh
Sum of electronic and thermal Energies -1495.212888 Eh
Sum of electronic and thermal Enthalpies -1495.211944 Eh
Sum of electronic and thermal Free Energies -1495.293702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5210 -0.6281 -0.0418 3.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0163 -157.9108 -150.6463 -23.9659 -4.9178 3.2841

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